REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1t7i_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGQLK EALLDTGADD TVLEEMNLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIPIEICGHK AIGTVLVGPT PTNVIGRNLL TQIGCTLNF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.112 63.100 0.019 0.000 0.800 1 P CB 0.000 31.710 31.700 0.018 0.000 0.726 2 Q N 0.602 120.409 119.800 0.011 0.000 2.333 2 Q HA 0.721 5.060 4.340 -0.002 0.000 0.267 2 Q C -1.351 174.655 176.000 0.010 0.000 1.012 2 Q CA -0.665 55.143 55.803 0.008 0.000 0.824 2 Q CB 1.174 29.921 28.738 0.014 0.000 1.290 2 Q HN 0.421 nan 8.270 nan 0.000 0.449 3 I N 4.034 124.604 120.570 -0.001 0.000 2.382 3 I HA 0.252 4.421 4.170 -0.002 0.000 0.286 3 I C 0.482 176.591 176.117 -0.012 0.000 1.002 3 I CA -0.643 60.658 61.300 0.002 0.000 1.135 3 I CB 1.782 39.778 38.000 -0.007 0.000 1.288 3 I HN 0.731 nan 8.210 nan 0.000 0.448 4 T N 3.600 118.155 114.554 0.001 0.000 2.754 4 T HA 0.441 4.790 4.350 -0.002 0.000 0.286 4 T C 0.448 175.104 174.700 -0.074 0.000 0.997 4 T CA -0.458 61.605 62.100 -0.062 0.000 0.982 4 T CB 1.175 70.024 68.868 -0.031 0.000 1.027 4 T HN 0.488 nan 8.240 nan 0.000 0.529 5 L N -0.454 120.647 121.223 -0.203 0.000 3.168 5 L HA 0.332 4.671 4.340 -0.002 0.000 0.277 5 L C 1.146 177.959 176.870 -0.095 0.000 1.245 5 L CA -0.576 54.179 54.840 -0.142 0.000 1.035 5 L CB -0.129 41.823 42.059 -0.179 0.000 1.399 5 L HN 0.776 nan 8.230 nan 0.000 0.580 6 W N 1.869 123.159 121.300 -0.016 0.000 2.374 6 W HA -0.128 4.532 4.660 -0.001 0.000 0.288 6 W C 1.353 177.863 176.519 -0.015 0.000 1.218 6 W CA 0.498 57.834 57.345 -0.015 0.000 1.245 6 W CB 0.148 29.602 29.460 -0.011 0.000 1.126 6 W HN 0.133 nan 8.180 nan 0.000 0.545 7 K N -0.231 120.301 120.400 0.221 0.000 2.378 7 K HA 0.539 4.858 4.320 -0.002 0.000 0.244 7 K C -0.254 176.385 176.600 0.064 0.000 1.039 7 K CA -1.043 55.315 56.287 0.118 0.000 0.863 7 K CB 0.899 33.455 32.500 0.094 0.000 1.326 7 K HN -0.276 nan 8.250 nan 0.000 0.460 8 R N 1.172 121.696 120.500 0.039 0.000 2.585 8 R HA 0.058 4.397 4.340 -0.002 0.000 0.275 8 R C -1.892 174.416 176.300 0.014 0.000 1.018 8 R CA -1.173 54.938 56.100 0.017 0.000 1.072 8 R CB -0.034 30.273 30.300 0.010 0.000 0.953 8 R HN 0.484 nan 8.270 nan 0.000 0.419 9 P HA 0.073 nan 4.420 nan 0.000 0.225 9 P C -0.602 176.695 177.300 -0.004 0.000 1.813 9 P CA 0.153 63.252 63.100 -0.002 0.000 1.013 9 P CB 0.076 31.768 31.700 -0.014 0.000 1.961 10 L N 2.397 123.620 121.223 0.001 0.000 2.331 10 L HA 0.378 4.717 4.340 -0.002 0.000 0.278 10 L C 0.868 177.737 176.870 -0.001 0.000 1.106 10 L CA -0.529 54.310 54.840 -0.001 0.000 0.824 10 L CB 1.296 43.357 42.059 0.002 0.000 1.142 10 L HN 0.101 nan 8.230 nan 0.000 0.443 11 V N -0.275 119.636 119.914 -0.005 0.000 3.130 11 V HA 0.545 4.664 4.120 -0.002 0.000 0.310 11 V C -0.321 175.771 176.094 -0.002 0.000 1.158 11 V CA -0.698 61.600 62.300 -0.004 0.000 1.029 11 V CB 1.925 33.741 31.823 -0.012 0.000 1.057 11 V HN 0.638 nan 8.190 nan 0.000 0.436 12 T N 3.242 117.798 114.554 0.003 0.000 2.817 12 T HA 0.662 5.011 4.350 -0.002 0.000 0.293 12 T C -0.305 174.398 174.700 0.005 0.000 0.964 12 T CA -0.221 61.882 62.100 0.004 0.000 1.085 12 T CB -0.106 68.766 68.868 0.007 0.000 0.921 12 T HN 0.994 nan 8.240 nan 0.000 0.502 13 I N 2.159 122.730 120.570 0.001 0.000 2.846 13 I HA 0.770 4.939 4.170 -0.002 0.000 0.307 13 I C -0.572 175.544 176.117 -0.001 0.000 1.053 13 I CA -1.452 59.849 61.300 0.002 0.000 1.050 13 I CB 2.191 40.189 38.000 -0.004 0.000 1.239 13 I HN 0.514 nan 8.210 nan 0.000 0.439 14 R N 4.221 124.722 120.500 0.000 0.000 2.513 14 R HA 0.689 5.028 4.340 -0.002 0.000 0.301 14 R C -1.916 174.377 176.300 -0.010 0.000 0.968 14 R CA -0.629 55.468 56.100 -0.005 0.000 0.872 14 R CB 1.677 31.977 30.300 -0.000 0.000 1.177 14 R HN 0.758 nan 8.270 nan 0.000 0.444 15 I N 4.782 125.340 120.570 -0.021 0.000 2.382 15 I HA 0.489 4.658 4.170 -0.002 0.000 0.285 15 I C 0.905 177.003 176.117 -0.032 0.000 1.007 15 I CA -0.055 61.226 61.300 -0.031 0.000 1.142 15 I CB 1.576 39.546 38.000 -0.051 0.000 1.289 15 I HN 0.955 nan 8.210 nan 0.000 0.453 16 G N 4.550 113.335 108.800 -0.025 0.000 2.527 16 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.268 16 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.268 16 G C 0.817 175.708 174.900 -0.015 0.000 1.175 16 G CA 0.068 45.154 45.100 -0.022 0.000 0.962 16 G HN 1.035 nan 8.290 nan 0.000 0.560 17 G N 0.053 108.842 108.800 -0.018 0.000 2.920 17 G HA2 0.569 4.528 3.960 -0.002 0.000 0.208 17 G HA3 0.569 4.528 3.960 -0.002 0.000 0.208 17 G C 0.740 175.630 174.900 -0.017 0.000 1.159 17 G CA 2.117 47.207 45.100 -0.016 0.000 0.784 17 G HN 1.736 nan 8.290 nan 0.000 0.535 18 Q N 0.258 120.045 119.800 -0.022 0.000 2.333 18 Q HA 0.755 5.094 4.340 -0.002 0.000 0.268 18 Q C -0.959 175.030 176.000 -0.019 0.000 1.007 18 Q CA -0.677 55.112 55.803 -0.023 0.000 0.810 18 Q CB 1.504 30.222 28.738 -0.033 0.000 1.264 18 Q HN 0.270 nan 8.270 nan 0.000 0.452 19 L N 1.840 123.055 121.223 -0.014 0.000 2.307 19 L HA 0.891 5.230 4.340 -0.002 0.000 0.284 19 L C 0.321 177.184 176.870 -0.011 0.000 1.023 19 L CA -0.594 54.240 54.840 -0.010 0.000 0.810 19 L CB 1.701 43.756 42.059 -0.006 0.000 1.231 19 L HN 0.909 nan 8.230 nan 0.000 0.423 20 K N 2.887 123.281 120.400 -0.011 0.000 2.480 20 K HA 0.675 4.994 4.320 -0.002 0.000 0.258 20 K C -1.005 175.589 176.600 -0.009 0.000 0.990 20 K CA -0.799 55.481 56.287 -0.012 0.000 0.857 20 K CB 1.696 34.186 32.500 -0.017 0.000 1.384 20 K HN 0.532 nan 8.250 nan 0.000 0.446 21 E N 0.235 120.430 120.200 -0.009 0.000 2.191 21 E HA 0.684 5.033 4.350 -0.002 0.000 0.278 21 E C -0.748 175.847 176.600 -0.009 0.000 0.972 21 E CA -0.801 55.595 56.400 -0.007 0.000 0.804 21 E CB 1.823 31.520 29.700 -0.005 0.000 1.110 21 E HN 0.839 nan 8.360 nan 0.000 0.394 22 A N 2.595 125.410 122.820 -0.009 0.000 2.539 22 A HA 0.488 4.807 4.320 -0.002 0.000 0.296 22 A C -1.248 176.329 177.584 -0.011 0.000 1.073 22 A CA -0.738 51.293 52.037 -0.011 0.000 0.700 22 A CB 1.045 20.038 19.000 -0.012 0.000 1.296 22 A HN 0.395 nan 8.150 nan 0.000 0.405 23 L N 1.420 122.635 121.223 -0.012 0.000 2.331 23 L HA 0.317 4.656 4.340 -0.002 0.000 0.278 23 L C -0.016 176.844 176.870 -0.017 0.000 1.106 23 L CA 0.114 54.946 54.840 -0.014 0.000 0.824 23 L CB 0.647 42.697 42.059 -0.015 0.000 1.142 23 L HN 0.588 nan 8.230 nan 0.000 0.443 24 L N 4.339 125.550 121.223 -0.020 0.000 2.433 24 L HA 0.157 4.496 4.340 -0.002 0.000 0.284 24 L C -0.199 176.657 176.870 -0.024 0.000 1.120 24 L CA 0.012 54.838 54.840 -0.024 0.000 0.879 24 L CB 0.019 42.060 42.059 -0.030 0.000 1.232 24 L HN 0.528 nan 8.230 nan 0.000 0.454 25 D N 1.990 122.377 120.400 -0.021 0.000 2.446 25 D HA 0.089 4.728 4.640 -0.002 0.000 0.251 25 D C 1.285 177.573 176.300 -0.020 0.000 1.137 25 D CA -0.388 53.599 54.000 -0.022 0.000 0.890 25 D CB 1.349 42.137 40.800 -0.021 0.000 1.071 25 D HN 0.550 nan 8.370 nan 0.000 0.528 26 T N -0.287 114.255 114.554 -0.021 0.000 2.977 26 T HA -0.031 4.318 4.350 -0.002 0.000 0.271 26 T C 1.705 176.395 174.700 -0.016 0.000 1.105 26 T CA 0.837 62.928 62.100 -0.016 0.000 1.116 26 T CB -0.005 68.855 68.868 -0.014 0.000 0.878 26 T HN 0.295 nan 8.240 nan 0.000 0.509 27 G N 0.582 109.368 108.800 -0.022 0.000 2.985 27 G HA2 0.492 4.451 3.960 -0.002 0.000 0.209 27 G HA3 0.492 4.451 3.960 -0.002 0.000 0.209 27 G C 0.434 175.320 174.900 -0.024 0.000 1.165 27 G CA 0.023 45.109 45.100 -0.024 0.000 0.776 27 G HN 0.825 nan 8.290 nan 0.000 0.541 28 A N 0.472 123.280 122.820 -0.020 0.000 2.260 28 A HA 0.526 4.845 4.320 -0.002 0.000 0.314 28 A C 0.711 178.288 177.584 -0.011 0.000 1.257 28 A CA -0.486 51.540 52.037 -0.019 0.000 0.871 28 A CB 0.830 19.819 19.000 -0.018 0.000 1.166 28 A HN 0.043 nan 8.150 nan 0.000 0.522 29 D N 1.007 121.402 120.400 -0.008 0.000 2.117 29 D HA -0.057 4.582 4.640 -0.002 0.000 0.197 29 D C -0.007 176.297 176.300 0.006 0.000 0.987 29 D CA 1.645 55.645 54.000 0.000 0.000 0.829 29 D CB 0.269 41.072 40.800 0.004 0.000 0.961 29 D HN 0.630 nan 8.370 nan 0.000 0.460 30 D N -0.668 119.736 120.400 0.007 0.000 2.490 30 D HA 0.199 4.838 4.640 -0.002 0.000 0.232 30 D C -0.493 175.814 176.300 0.011 0.000 1.053 30 D CA -0.339 53.669 54.000 0.014 0.000 0.914 30 D CB 2.004 42.819 40.800 0.025 0.000 1.431 30 D HN -0.235 nan 8.370 nan 0.000 0.483 31 T N 0.737 115.300 114.554 0.015 0.000 2.870 31 T HA 0.309 4.658 4.350 -0.002 0.000 0.300 31 T C 0.077 174.786 174.700 0.015 0.000 0.989 31 T CA -0.190 61.916 62.100 0.011 0.000 1.139 31 T CB 0.547 69.423 68.868 0.013 0.000 0.920 31 T HN 0.038 nan 8.240 nan 0.000 0.537 32 V N 5.642 125.559 119.914 0.006 0.000 2.483 32 V HA 0.497 4.616 4.120 -0.002 0.000 0.297 32 V C -0.243 175.849 176.094 -0.003 0.000 1.027 32 V CA -0.834 61.469 62.300 0.006 0.000 0.855 32 V CB 1.402 33.225 31.823 -0.000 0.000 0.995 32 V HN 0.711 nan 8.190 nan 0.000 0.424 33 L N 3.252 124.472 121.223 -0.004 0.000 2.319 33 L HA 0.613 4.952 4.340 -0.002 0.000 0.267 33 L C 0.652 177.509 176.870 -0.020 0.000 1.011 33 L CA -0.867 53.963 54.840 -0.017 0.000 0.818 33 L CB 2.106 44.148 42.059 -0.028 0.000 1.316 33 L HN 0.835 nan 8.230 nan 0.000 0.432 34 E N 0.576 120.761 120.200 -0.025 0.000 2.468 34 E HA -0.007 4.342 4.350 -0.002 0.000 0.263 34 E C -0.578 176.000 176.600 -0.036 0.000 1.192 34 E CA -0.597 55.787 56.400 -0.027 0.000 1.016 34 E CB 0.508 30.193 29.700 -0.025 0.000 0.980 34 E HN 0.314 nan 8.360 nan 0.000 0.467 35 E N 0.827 121.006 120.200 -0.036 0.000 2.414 35 E HA 0.065 4.414 4.350 -0.002 0.000 0.263 35 E C -0.411 176.157 176.600 -0.054 0.000 1.000 35 E CA 0.729 57.102 56.400 -0.045 0.000 0.914 35 E CB 0.605 30.281 29.700 -0.040 0.000 0.948 35 E HN 0.428 nan 8.360 nan 0.000 0.444 36 M N 3.135 122.692 119.600 -0.073 0.000 2.296 36 M HA 0.063 4.542 4.480 -0.002 0.000 0.268 36 M C -0.696 175.532 176.300 -0.120 0.000 1.048 36 M CA -0.587 54.656 55.300 -0.095 0.000 0.966 36 M CB 1.543 34.071 32.600 -0.121 0.000 1.912 36 M HN 0.144 nan 8.290 nan 0.000 0.484 37 N N 4.387 123.035 118.700 -0.087 0.000 3.124 37 N HA 0.344 5.083 4.740 -0.002 0.000 0.284 37 N C -1.219 174.238 175.510 -0.088 0.000 1.209 37 N CA 0.036 53.051 53.050 -0.060 0.000 1.149 37 N CB -0.026 38.450 38.487 -0.018 0.000 1.434 37 N HN 0.593 nan 8.380 nan 0.000 0.529 38 L N 2.009 123.091 121.223 -0.235 0.000 2.439 38 L HA 0.339 4.678 4.340 -0.002 0.000 0.269 38 L C -1.427 175.408 176.870 -0.059 0.000 1.179 38 L CA -1.582 53.080 54.840 -0.296 0.000 0.828 38 L CB 0.136 41.747 42.059 -0.747 0.000 1.106 38 L HN 0.304 nan 8.230 nan 0.000 0.467 39 P HA 0.306 nan 4.420 nan 0.000 0.272 39 P C 0.102 177.534 177.300 0.219 0.000 1.223 39 P CA 0.186 63.352 63.100 0.109 0.000 0.784 39 P CB 1.037 32.773 31.700 0.060 0.000 0.923 40 G N 0.872 109.818 108.800 0.243 0.000 2.549 40 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.404 40 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.404 40 G C -0.821 174.256 174.900 0.295 0.000 1.292 40 G CA -0.903 44.337 45.100 0.234 0.000 0.935 40 G HN 0.640 nan 8.290 nan 0.000 0.512 41 R N -0.304 120.292 120.500 0.160 0.000 2.577 41 R HA 0.640 4.979 4.340 -0.002 0.000 0.269 41 R C 0.261 176.576 176.300 0.024 0.000 1.084 41 R CA 0.396 56.493 56.100 -0.005 0.000 1.163 41 R CB 0.767 31.018 30.300 -0.083 0.000 1.100 41 R HN 0.797 nan 8.270 nan 0.000 0.547 42 W N -2.195 118.962 121.300 -0.238 0.000 3.005 42 W HA 0.623 5.282 4.660 -0.001 0.000 0.343 42 W C -1.540 174.836 176.519 -0.238 0.000 1.243 42 W CA -0.970 56.124 57.345 -0.419 0.000 1.186 42 W CB 0.533 29.409 29.460 -0.972 0.000 1.453 42 W HN 0.543 nan 8.180 nan 0.000 0.575 43 K N 1.562 122.054 120.400 0.154 0.000 2.422 43 K HA 0.723 5.042 4.320 -0.002 0.000 0.251 43 K C -3.068 173.706 176.600 0.289 0.000 0.933 43 K CA -1.555 54.787 56.287 0.091 0.000 0.798 43 K CB 1.403 33.910 32.500 0.012 0.000 1.238 43 K HN 0.316 nan 8.250 nan 0.000 0.428 44 P HA 0.389 nan 4.420 nan 0.000 0.275 44 P C -1.035 176.337 177.300 0.121 0.000 1.228 44 P CA -0.188 63.051 63.100 0.232 0.000 0.786 44 P CB 1.019 32.853 31.700 0.224 0.000 0.927 45 K N 2.035 122.494 120.400 0.099 0.000 2.536 45 K HA 0.533 4.852 4.320 -0.002 0.000 0.269 45 K C -1.109 175.545 176.600 0.090 0.000 0.965 45 K CA -0.779 55.558 56.287 0.083 0.000 0.860 45 K CB 1.588 34.136 32.500 0.080 0.000 1.423 45 K HN 0.297 nan 8.250 nan 0.000 0.438 46 M N 4.681 124.347 119.600 0.111 0.000 2.336 46 M HA 0.450 4.929 4.480 -0.002 0.000 0.342 46 M C -0.269 176.197 176.300 0.275 0.000 1.128 46 M CA -0.752 54.662 55.300 0.191 0.000 1.016 46 M CB 0.946 33.631 32.600 0.142 0.000 1.665 46 M HN 0.612 nan 8.290 nan 0.000 0.445 47 I N -0.608 120.115 120.570 0.255 0.000 2.689 47 I HA 1.001 5.170 4.170 -0.002 0.000 0.299 47 I C -0.216 175.769 176.117 -0.220 0.000 1.059 47 I CA -0.830 60.531 61.300 0.100 0.000 1.055 47 I CB 2.430 40.442 38.000 0.021 0.000 1.243 47 I HN 0.639 nan 8.210 nan 0.000 0.425 48 G N 2.064 110.471 108.800 -0.653 0.000 2.495 48 G HA2 0.782 4.741 3.960 -0.002 0.000 0.318 48 G HA3 0.782 4.741 3.960 -0.002 0.000 0.318 48 G C -0.746 173.813 174.900 -0.568 0.000 1.257 48 G CA -0.533 43.780 45.100 -1.312 0.000 0.962 48 G HN 1.135 nan 8.290 nan 0.000 0.483 49 G N -0.123 108.423 108.800 -0.423 0.000 2.846 49 G HA2 0.486 4.445 3.960 -0.002 0.000 0.299 49 G HA3 0.486 4.445 3.960 -0.002 0.000 0.299 49 G C -0.774 174.032 174.900 -0.157 0.000 1.242 49 G CA -0.959 44.008 45.100 -0.223 0.000 0.800 49 G HN 0.710 nan 8.290 nan 0.000 0.538 50 I N 1.695 122.206 120.570 -0.098 0.000 2.668 50 I HA 0.299 4.468 4.170 -0.002 0.000 0.285 50 I C 1.529 177.614 176.117 -0.054 0.000 1.168 50 I CA 2.029 63.291 61.300 -0.062 0.000 1.424 50 I CB 0.744 38.718 38.000 -0.045 0.000 1.377 50 I HN 1.167 nan 8.210 nan 0.000 0.560 51 G N 3.617 112.397 108.800 -0.033 0.000 2.213 51 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.236 51 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.236 51 G C 0.520 175.422 174.900 0.003 0.000 0.991 51 G CA -0.197 44.895 45.100 -0.013 0.000 0.629 51 G HN 1.533 nan 8.290 nan 0.000 0.517 52 G N -1.274 107.512 108.800 -0.023 0.000 2.342 52 G HA2 0.369 4.328 3.960 -0.002 0.000 0.220 52 G HA3 0.369 4.328 3.960 -0.002 0.000 0.220 52 G C -0.513 174.351 174.900 -0.060 0.000 1.243 52 G CA -0.139 44.990 45.100 0.050 0.000 1.083 52 G HN 1.095 nan 8.290 nan 0.000 0.500 53 F N 0.887 120.838 119.950 0.002 0.000 2.470 53 F HA 0.805 5.331 4.527 -0.002 0.000 0.329 53 F C 1.088 176.889 175.800 0.002 0.000 1.072 53 F CA -0.249 57.753 58.000 0.003 0.000 0.989 53 F CB 1.712 40.715 39.000 0.005 0.000 1.193 53 F HN 0.639 nan 8.300 nan 0.000 0.481 54 I N -0.745 119.917 120.570 0.153 0.000 2.892 54 I HA 0.571 4.740 4.170 -0.002 0.000 0.306 54 I C -0.941 175.241 176.117 0.110 0.000 1.078 54 I CA -1.160 60.200 61.300 0.100 0.000 1.032 54 I CB 1.952 39.975 38.000 0.039 0.000 1.229 54 I HN 0.233 nan 8.210 nan 0.000 0.435 55 K N 3.510 123.953 120.400 0.071 0.000 2.201 55 K HA 0.600 4.919 4.320 -0.002 0.000 0.278 55 K C -0.801 175.815 176.600 0.026 0.000 1.027 55 K CA -0.293 56.028 56.287 0.056 0.000 0.909 55 K CB 1.756 34.279 32.500 0.038 0.000 1.062 55 K HN 0.680 nan 8.250 nan 0.000 0.465 56 V N 0.795 120.725 119.914 0.027 0.000 3.130 56 V HA 0.629 4.748 4.120 -0.002 0.000 0.310 56 V C -0.697 175.382 176.094 -0.024 0.000 1.158 56 V CA -1.274 61.025 62.300 -0.002 0.000 1.029 56 V CB 2.020 33.858 31.823 0.023 0.000 1.057 56 V HN 0.670 nan 8.190 nan 0.000 0.436 57 R N 1.716 122.158 120.500 -0.096 0.000 2.255 57 R HA 0.467 4.806 4.340 -0.002 0.000 0.326 57 R C -0.600 175.672 176.300 -0.047 0.000 0.986 57 R CA -0.426 55.561 56.100 -0.189 0.000 0.847 57 R CB 1.744 31.608 30.300 -0.726 0.000 1.111 57 R HN 0.891 nan 8.270 nan 0.000 0.452 58 Q N 3.735 123.553 119.800 0.030 0.000 2.349 58 Q HA 0.162 4.501 4.340 -0.002 0.000 0.254 58 Q C -1.349 174.677 176.000 0.043 0.000 0.980 58 Q CA -0.315 55.534 55.803 0.077 0.000 0.924 58 Q CB 0.578 29.366 28.738 0.083 0.000 1.209 58 Q HN 0.497 nan 8.270 nan 0.000 0.445 59 Y N 2.307 122.678 120.300 0.118 0.000 2.360 59 Y HA 0.336 4.885 4.550 -0.001 0.000 0.337 59 Y C -0.122 175.827 175.900 0.080 0.000 1.039 59 Y CA -0.693 57.480 58.100 0.123 0.000 1.109 59 Y CB 1.456 39.971 38.460 0.091 0.000 1.201 59 Y HN 0.575 nan 8.280 nan 0.000 0.458 60 D N 2.170 122.702 120.400 0.220 0.000 2.269 60 D HA 0.187 4.826 4.640 -0.002 0.000 0.244 60 D C -0.461 175.908 176.300 0.114 0.000 0.992 60 D CA -0.345 53.735 54.000 0.133 0.000 0.894 60 D CB 1.421 42.275 40.800 0.090 0.000 1.248 60 D HN 0.462 nan 8.370 nan 0.000 0.468 61 Q N 0.369 120.217 119.800 0.080 0.000 2.452 61 Q HA -0.161 4.178 4.340 -0.002 0.000 0.318 61 Q C -0.609 175.426 176.000 0.059 0.000 1.386 61 Q CA 0.631 56.470 55.803 0.060 0.000 0.872 61 Q CB -1.098 27.671 28.738 0.053 0.000 1.151 61 Q HN 0.418 nan 8.270 nan 0.000 0.417 62 I N 1.523 122.127 120.570 0.056 0.000 2.315 62 I HA 0.272 4.441 4.170 -0.002 0.000 0.291 62 I C -1.888 174.240 176.117 0.019 0.000 1.006 62 I CA -2.390 58.929 61.300 0.031 0.000 1.265 62 I CB 0.898 38.907 38.000 0.015 0.000 1.387 62 I HN -0.106 nan 8.210 nan 0.000 0.475 63 P HA 0.344 nan 4.420 nan 0.000 0.276 63 P C -0.465 176.838 177.300 0.004 0.000 1.235 63 P CA -0.200 62.907 63.100 0.011 0.000 0.772 63 P CB 1.290 32.996 31.700 0.010 0.000 0.871 64 I N 1.973 122.549 120.570 0.009 0.000 2.607 64 I HA 0.337 4.506 4.170 -0.002 0.000 0.290 64 I C -1.267 174.861 176.117 0.018 0.000 1.129 64 I CA -1.032 60.272 61.300 0.006 0.000 1.042 64 I CB 2.402 40.404 38.000 0.003 0.000 1.242 64 I HN 0.187 nan 8.210 nan 0.000 0.421 65 E N 7.632 127.843 120.200 0.019 0.000 2.156 65 E HA 0.561 4.910 4.350 -0.002 0.000 0.279 65 E C -0.922 175.701 176.600 0.038 0.000 0.965 65 E CA -0.183 56.237 56.400 0.034 0.000 0.789 65 E CB 1.939 31.654 29.700 0.027 0.000 1.098 65 E HN 0.460 nan 8.360 nan 0.000 0.397 66 I N 2.403 123.009 120.570 0.061 0.000 2.411 66 I HA 0.174 4.343 4.170 -0.002 0.000 0.284 66 I C -0.370 175.791 176.117 0.072 0.000 1.012 66 I CA -0.859 60.464 61.300 0.040 0.000 1.119 66 I CB 1.183 39.187 38.000 0.007 0.000 1.261 66 I HN 0.599 nan 8.210 nan 0.000 0.448 67 C N 4.932 124.270 119.300 0.065 0.000 4.114 67 C HA -0.159 4.300 4.460 -0.002 0.000 0.300 67 C C 1.626 176.750 174.990 0.224 0.000 1.423 67 C CA 0.570 59.652 59.018 0.107 0.000 2.034 67 C CB -2.655 25.122 27.740 0.061 0.000 1.299 67 C HN 1.330 nan 8.230 nan 0.000 0.727 68 G N -1.179 107.708 108.800 0.144 0.000 2.179 68 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.260 68 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.260 68 G C -0.101 174.830 174.900 0.053 0.000 0.977 68 G CA 0.609 45.759 45.100 0.085 0.000 0.641 68 G HN 0.905 nan 8.290 nan 0.000 0.533 69 H N 0.590 119.661 119.070 0.002 0.000 2.467 69 H HA 0.394 4.949 4.556 -0.002 0.000 0.331 69 H C 0.150 175.479 175.328 0.002 0.000 1.120 69 H CA -0.438 55.612 56.048 0.002 0.000 1.270 69 H CB 1.095 30.859 29.762 0.003 0.000 1.466 69 H HN 0.169 nan 8.280 nan 0.000 0.504 70 K N 1.536 121.993 120.400 0.094 0.000 2.205 70 K HA 0.578 4.897 4.320 -0.002 0.000 0.279 70 K C -0.595 176.041 176.600 0.060 0.000 1.027 70 K CA -0.484 55.837 56.287 0.056 0.000 0.932 70 K CB 1.441 33.956 32.500 0.026 0.000 1.032 70 K HN 0.590 nan 8.250 nan 0.000 0.466 71 A N 3.047 125.893 122.820 0.044 0.000 2.566 71 A HA 0.804 5.123 4.320 -0.002 0.000 0.292 71 A C -1.512 176.088 177.584 0.027 0.000 1.112 71 A CA -0.796 51.262 52.037 0.036 0.000 0.707 71 A CB 1.339 20.358 19.000 0.033 0.000 1.302 71 A HN 0.783 nan 8.150 nan 0.000 0.409 72 I N 0.375 120.961 120.570 0.026 0.000 2.667 72 I HA 0.650 4.819 4.170 -0.002 0.000 0.288 72 I C -0.182 175.953 176.117 0.030 0.000 1.267 72 I CA 0.567 61.883 61.300 0.026 0.000 1.055 72 I CB 1.647 39.662 38.000 0.025 0.000 1.294 72 I HN 1.432 nan 8.210 nan 0.000 0.429 73 G N 3.859 112.680 108.800 0.035 0.000 2.356 73 G HA2 0.228 4.187 3.960 -0.002 0.000 0.281 73 G HA3 0.228 4.187 3.960 -0.002 0.000 0.281 73 G C -1.234 173.698 174.900 0.054 0.000 1.246 73 G CA -0.478 44.647 45.100 0.041 0.000 0.889 73 G HN 0.445 nan 8.290 nan 0.000 0.486 74 T N 0.292 114.880 114.554 0.057 0.000 2.884 74 T HA 0.522 4.871 4.350 -0.002 0.000 0.298 74 T C -0.344 174.401 174.700 0.075 0.000 0.998 74 T CA 0.130 62.276 62.100 0.077 0.000 1.124 74 T CB 1.273 70.182 68.868 0.068 0.000 0.931 74 T HN 0.658 nan 8.240 nan 0.000 0.531 75 V N 4.985 124.963 119.914 0.107 0.000 2.525 75 V HA 0.390 4.509 4.120 -0.002 0.000 0.299 75 V C -0.340 175.841 176.094 0.144 0.000 1.034 75 V CA -0.847 61.507 62.300 0.090 0.000 0.863 75 V CB 1.672 33.523 31.823 0.047 0.000 0.999 75 V HN 0.711 nan 8.190 nan 0.000 0.423 76 L N 5.242 126.524 121.223 0.098 0.000 2.289 76 L HA 0.671 5.010 4.340 -0.002 0.000 0.285 76 L C -0.573 176.345 176.870 0.080 0.000 1.049 76 L CA -0.699 54.202 54.840 0.101 0.000 0.804 76 L CB 1.716 43.811 42.059 0.061 0.000 1.195 76 L HN 0.336 nan 8.230 nan 0.000 0.428 77 V N 2.226 122.198 119.914 0.097 0.000 2.487 77 V HA 0.937 5.056 4.120 -0.002 0.000 0.298 77 V C 0.334 176.426 176.094 -0.003 0.000 1.028 77 V CA -0.275 62.050 62.300 0.043 0.000 0.860 77 V CB 1.440 33.307 31.823 0.072 0.000 0.991 77 V HN 1.000 nan 8.190 nan 0.000 0.427 78 G N 5.007 113.797 108.800 -0.017 0.000 2.342 78 G HA2 0.455 4.414 3.960 -0.002 0.000 0.297 78 G HA3 0.455 4.414 3.960 -0.002 0.000 0.297 78 G C -3.224 171.665 174.900 -0.019 0.000 1.313 78 G CA -0.573 44.512 45.100 -0.025 0.000 0.830 78 G HN 0.385 nan 8.290 nan 0.000 0.506 79 P HA 0.192 nan 4.420 nan 0.000 0.220 79 P C 0.246 177.540 177.300 -0.010 0.000 1.806 79 P CA 0.177 63.270 63.100 -0.013 0.000 0.976 79 P CB 0.028 31.723 31.700 -0.009 0.000 1.952 80 T N 1.826 116.373 114.554 -0.012 0.000 2.884 80 T HA 0.217 4.566 4.350 -0.002 0.000 0.298 80 T C -1.408 173.284 174.700 -0.014 0.000 0.998 80 T CA -1.787 60.305 62.100 -0.013 0.000 1.124 80 T CB 0.582 69.441 68.868 -0.015 0.000 0.931 80 T HN -0.007 nan 8.240 nan 0.000 0.531 81 P HA 0.042 nan 4.420 nan 0.000 0.218 81 P C 0.324 177.616 177.300 -0.013 0.000 1.148 81 P CA 0.952 64.044 63.100 -0.013 0.000 0.822 81 P CB 0.051 31.743 31.700 -0.013 0.000 0.784 82 T N -3.496 111.049 114.554 -0.015 0.000 2.952 82 T HA 0.376 4.725 4.350 -0.002 0.000 0.305 82 T C -0.481 174.210 174.700 -0.015 0.000 1.064 82 T CA -1.116 60.975 62.100 -0.014 0.000 1.008 82 T CB 0.860 69.719 68.868 -0.014 0.000 1.078 82 T HN -0.275 nan 8.240 nan 0.000 0.459 83 N N 1.790 120.481 118.700 -0.014 0.000 2.483 83 N HA 0.411 5.150 4.740 -0.002 0.000 0.264 83 N C -0.024 175.477 175.510 -0.014 0.000 1.197 83 N CA -0.278 52.764 53.050 -0.014 0.000 0.927 83 N CB 1.298 39.776 38.487 -0.015 0.000 1.065 83 N HN 0.858 nan 8.380 nan 0.000 0.461 84 V N -0.248 119.658 119.914 -0.013 0.000 2.638 84 V HA 0.507 4.626 4.120 -0.002 0.000 0.306 84 V C -0.415 175.673 176.094 -0.011 0.000 1.052 84 V CA -1.025 61.267 62.300 -0.014 0.000 0.885 84 V CB 1.888 33.701 31.823 -0.016 0.000 0.999 84 V HN 0.292 nan 8.190 nan 0.000 0.424 85 I N 4.955 125.518 120.570 -0.012 0.000 2.301 85 I HA 0.576 4.745 4.170 -0.002 0.000 0.292 85 I C 1.096 177.207 176.117 -0.010 0.000 1.046 85 I CA 0.469 61.763 61.300 -0.010 0.000 1.282 85 I CB 0.559 38.551 38.000 -0.014 0.000 1.409 85 I HN 0.960 nan 8.210 nan 0.000 0.484 86 G N 5.798 114.595 108.800 -0.005 0.000 2.537 86 G HA2 0.363 4.322 3.960 -0.002 0.000 0.297 86 G HA3 0.363 4.322 3.960 -0.002 0.000 0.297 86 G C 0.920 175.819 174.900 -0.002 0.000 1.310 86 G CA -0.532 44.565 45.100 -0.005 0.000 1.027 86 G HN 0.563 nan 8.290 nan 0.000 0.505 87 R N 0.146 120.646 120.500 -0.001 0.000 2.127 87 R HA -0.148 4.191 4.340 -0.002 0.000 0.238 87 R C 2.465 178.768 176.300 0.005 0.000 1.134 87 R CA 1.471 57.571 56.100 0.000 0.000 0.975 87 R CB -0.231 30.070 30.300 0.002 0.000 0.865 87 R HN 0.728 nan 8.270 nan 0.000 0.447 88 N N 1.351 120.056 118.700 0.009 0.000 2.137 88 N HA -0.215 4.524 4.740 -0.002 0.000 0.190 88 N C 1.531 177.049 175.510 0.014 0.000 1.017 88 N CA 1.611 54.669 53.050 0.014 0.000 0.859 88 N CB -0.290 38.209 38.487 0.019 0.000 1.002 88 N HN 0.312 nan 8.380 nan 0.000 0.428 89 L N -0.297 120.932 121.223 0.010 0.000 2.470 89 L HA 0.208 4.547 4.340 -0.002 0.000 0.219 89 L C 2.487 179.358 176.870 0.002 0.000 1.071 89 L CA -0.006 54.840 54.840 0.009 0.000 0.850 89 L CB -0.162 41.902 42.059 0.009 0.000 1.040 89 L HN -0.005 nan 8.230 nan 0.000 0.475 90 L N 0.261 121.481 121.223 -0.005 0.000 2.042 90 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 90 L C 2.847 179.711 176.870 -0.010 0.000 1.076 90 L CA 2.044 56.875 54.840 -0.015 0.000 0.749 90 L CB -1.085 40.964 42.059 -0.016 0.000 0.893 90 L HN 0.439 nan 8.230 nan 0.000 0.432 91 T N -3.190 111.364 114.554 -0.000 0.000 2.788 91 T HA -0.251 4.098 4.350 -0.002 0.000 0.268 91 T C 1.760 176.466 174.700 0.011 0.000 1.044 91 T CA 1.132 63.235 62.100 0.004 0.000 1.139 91 T CB -0.365 68.507 68.868 0.008 0.000 0.867 91 T HN 0.388 nan 8.240 nan 0.000 0.454 92 Q N 0.922 120.731 119.800 0.015 0.000 2.224 92 Q HA 0.094 4.433 4.340 -0.002 0.000 0.203 92 Q C 2.243 178.267 176.000 0.039 0.000 0.970 92 Q CA 1.232 57.050 55.803 0.026 0.000 0.865 92 Q CB -0.411 28.343 28.738 0.027 0.000 0.922 92 Q HN 0.863 nan 8.270 nan 0.000 0.445 93 I N -4.505 116.080 120.570 0.025 0.000 3.928 93 I HA 0.402 4.571 4.170 -0.002 0.000 0.335 93 I C 0.742 176.861 176.117 0.003 0.000 1.325 93 I CA 0.388 61.706 61.300 0.030 0.000 1.107 93 I CB 0.214 38.184 38.000 -0.051 0.000 1.014 93 I HN 0.115 nan 8.210 nan 0.000 0.400 94 G N 1.353 110.160 108.800 0.011 0.000 2.137 94 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.237 94 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.237 94 G C 0.189 175.081 174.900 -0.013 0.000 1.002 94 G CA -0.019 45.088 45.100 0.011 0.000 0.702 94 G HN 0.520 nan 8.290 nan 0.000 0.515 95 C N 1.581 120.865 119.300 -0.027 0.000 2.632 95 C HA 0.683 5.142 4.460 -0.002 0.000 0.415 95 C C 1.212 176.195 174.990 -0.012 0.000 1.332 95 C CA 0.727 59.728 59.018 -0.029 0.000 1.874 95 C CB -0.271 27.448 27.740 -0.035 0.000 2.596 95 C HN 0.906 nan 8.230 nan 0.000 0.590 96 T N 1.800 116.349 114.554 -0.008 0.000 2.887 96 T HA 0.703 5.052 4.350 -0.002 0.000 0.292 96 T C -0.878 173.830 174.700 0.013 0.000 1.087 96 T CA -0.823 61.279 62.100 0.003 0.000 1.009 96 T CB 0.820 69.689 68.868 0.002 0.000 1.203 96 T HN 0.430 nan 8.240 nan 0.000 0.518 97 L N 1.537 122.781 121.223 0.034 0.000 2.309 97 L HA 0.606 4.945 4.340 -0.002 0.000 0.282 97 L C -0.556 176.373 176.870 0.097 0.000 1.036 97 L CA -0.821 54.062 54.840 0.072 0.000 0.806 97 L CB 1.219 43.342 42.059 0.107 0.000 1.220 97 L HN 0.748 nan 8.230 nan 0.000 0.429 98 N N 2.995 121.773 118.700 0.131 0.000 2.397 98 N HA 0.692 5.431 4.740 -0.002 0.000 0.291 98 N C -1.239 174.406 175.510 0.225 0.000 1.065 98 N CA -0.508 52.600 53.050 0.097 0.000 0.884 98 N CB 1.954 40.460 38.487 0.032 0.000 1.551 98 N HN 0.409 nan 8.380 nan 0.000 0.487 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 99 F CA 0.000 57.976 58.000 -0.040 0.000 1.383 99 F CB 0.000 38.970 39.000 -0.050 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574